6Y7

3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid

Created:	2016-07-22
Last modified:	2016-11-09

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1 entries where 6Y7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	21

2D diagram of 6Y7

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Chemical Component Summary
Name	3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
Formula	C₂₃ H₁₈ Cl F₂ N₃ O₂ S
Molecular Weight	473.923
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
SMILES	OpenEye OEToolkits	2.0.5	CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O
Canonical SMILES	CACTVS	3.385	CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
Canonical SMILES	OpenEye OEToolkits	2.0.5	CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)
InChIKey	InChI	1.03	BQMMCRXYIIKAOB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118094189

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